Detailed information for compound 1370722

Basic information

Technical information
  • TDR Targets ID: 1370722
  • Name: 3-[2-morpholin-4-yl-7-oxo-8-[[(2R)-oxolan-2-y l]methyl]pteridin-6-yl]benzonitrile
  • MW: 418.448 | Formula: C22H22N6O3
  • H donors: 0 H acceptors: 4 LogP: 1.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)c1nc2cnc(nc2n(c1=O)C[C@H]1CCCO1)N1CCOCC1
  • InChi: 1S/C22H22N6O3/c23-12-15-3-1-4-16(11-15)19-21(29)28(14-17-5-2-8-31-17)20-18(25-19)13-24-22(26-20)27-6-9-30-10-7-27/h1,3-4,11,13,17H,2,5-10,14H2/t17-/m1/s1
  • InChiKey: BRFPWYRMSMCVJF-QGZVFWFLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-morpholino-7-oxo-8-[[(2R)-tetrahydrofuran-2-yl]methyl]pteridin-6-yl]benzonitrile
  • 3-[2-morpholino-7-oxo-8-[[(2R)-2-tetrahydrofuranyl]methyl]-6-pteridinyl]benzonitrile
  • 3-[7-keto-2-morpholino-8-(tetrahydrofurfuryl)pteridin-6-yl]benzonitrile
  • NCGC00011068
  • PCOP-355797

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0192 0.5945 0.5
Trypanosoma brucei metacaspase MCA3 0.0053 0.0355 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0 0.5
Giardia lamblia Cathepsin B precursor 0.0047 0.0091 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0355 0.045
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0192 0.5945 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0346 0.0346
Echinococcus granulosus caspase 3 0.0088 0.1747 0.4428
Brugia malayi Cell death protein 3 precursor 0.0103 0.2368 0.2368
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0206 0.0523
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0142 0.3946 0.3946
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0047 0.0091 0.0091
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 0.3946 0.3946
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0142 0.3946 1
Leishmania major metacaspase, putative 0.0053 0.0355 1
Giardia lamblia Cathepsin B precursor 0.0047 0.0091 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.0355 0.0355
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Loa Loa (eye worm) cathepsin B 0.0047 0.0091 0.0091
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0192 0.5945 1
Trypanosoma brucei metacaspase 5, putative 0.0053 0.0355 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Echinococcus granulosus cathepsin b 0.0142 0.3946 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Trypanosoma cruzi metacaspase, putative 0.0053 0.0355 0.0899
Echinococcus multilocularis cathepsin b 0.0142 0.3946 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0192 0.5945 0.5
Echinococcus multilocularis cathepsin b 0.0142 0.3946 1
Mycobacterium ulcerans glutaminase 0.0292 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 0.3946 0.3946
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.2368 1
Echinococcus multilocularis caspase 2 0.0103 0.2368 0.6002
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0355 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Loa Loa (eye worm) hypothetical protein 0.0053 0.0346 0.0346
Echinococcus granulosus caspase 8 0.0053 0.0355 0.0899
Echinococcus granulosus caspase 0.0141 0.3909 0.9907
Plasmodium falciparum enoyl-acyl carrier reductase 0.0192 0.5945 1
Echinococcus multilocularis caspase 8 0.0053 0.0355 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0206 0.0523
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0355 0.045
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0192 0.5945 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0346 0.0346
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 0.3946 0.3946
Trypanosoma brucei metacaspase 0.0053 0.0355 1
Echinococcus granulosus caspase 2 0.0103 0.2368 0.6002
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Schistosoma mansoni hypothetical protein 0.005 0.0206 0.0206
Trypanosoma cruzi metacaspase, putative 0.0053 0.0355 0.0899
Trypanosoma brucei Metacaspase-4 0.0053 0.0355 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.9513 0.9513
Loa Loa (eye worm) glutaminase 2 0.0292 1 1
Schistosoma mansoni glutaminase 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.2368 0.2368
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.0355 0.045
Loa Loa (eye worm) hypothetical protein 0.0142 0.3946 0.3946
Loa Loa (eye worm) hypothetical protein 0.0053 0.0355 0.0355
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Brugia malayi cathepsin B-like cysteine proteinase 0.0142 0.3946 0.3946
Trypanosoma cruzi metacaspase, putative 0.0053 0.0355 0.0899
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.0355 0.0899
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.2368 0.2368
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0047 0.0091 0.0091
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0047 0.0091 0.0231
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0047 0.0091 0.257
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.3909 0.9907
Trichomonas vaginalis glutaminase, putative 0.0292 1 1
Echinococcus multilocularis caspase 3 0.0088 0.1747 0.4428
Trypanosoma cruzi metacaspase, putative 0.0053 0.0355 0.0899
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0192 0.5945 0.5
Loa Loa (eye worm) glutaminase 0.0292 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.3909 0.3909
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.0355 0.0355
Giardia lamblia Cathepsin B precursor 0.0047 0.0091 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.9513 0.9513
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.3909 0.9907
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0346 0.0346
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0355 0.0355
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0355 0.0355
Trichomonas vaginalis hypothetical protein 0.0192 0.5945 0.5945
Trypanosoma brucei cysteine peptidase C (CPC) 0.0047 0.0091 0.257
Trypanosoma brucei metacaspase MCA2 0.0053 0.0355 1
Echinococcus multilocularis caspase 0.0141 0.3909 0.9907
Echinococcus granulosus cathepsin b 0.0142 0.3946 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0206 0.0206
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.3909 0.3909
Brugia malayi hypothetical protein 0.005 0.0206 0.0206

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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